2-phenyl-2H-1,2,3-triazole-4-carbonitrile

• ChemBase ID: 267300
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: n1(nc(cn1)C#N)c1ccccc1
• Canonical SMILES: N#Cc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C9H6N4/c10-6-8-7-11-13(12-8)9-4-2-1-3-5-9/h1-5,7H
• InChIKey: YDVBGXDSHUNXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2H-1,2,3-triazole-4-carbonitrile
• IUPAC Traditional name: 2-phenyl-1,2,3-triazole-4-carbonitrile
• Synonyms: 2-phenyl-2H-1,2,3-triazole-4-carbonitrile

Database IDs

• MDL Number: MFCD01104536
• PubChem SID: 164323210
• PubChem CID: 3358673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4171
• LogD (pH = 7.4): 1.4171
• Log P: 1.4171
• Molar Refractivity: 59.0172 cm^3
• Polarizability: 18.351236 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.104

Product Information

• Purity: 95%